Natural Product: NPC317066

Natural Product ID:  NPC317066
Common Name:   5Beta-Pregnan-3A,17A,20Beta,21-Tetrol-11-One
IUPAC Name:   (3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Synonyms:  
Molecular Formula:   C21H34O5
Standard InCHIKey:  JXCOSKURGJMQSG-AZQJGLEESA-N
Standard InCHI:  InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
Canonical SMILES:  OC[C@@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[11085621]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT701 Individual Protein UDP-glucuronosyltransferase 2B4 Homo sapiens Activity = 4 total picomoles 10836148
NPT697 Individual Protein UDP-glucuronosyltransferase 2B7 Homo sapiens Activity = 12 total picomoles 10836148

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC317066 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9231 High Similarity NPC470609
0.9125 High Similarity NPC327451
0.9024 High Similarity NPC476727
0.9024 High Similarity NPC476726
0.9 High Similarity NPC328007
0.8961 High Similarity NPC472487
0.8961 High Similarity NPC472486
0.8947 High Similarity NPC472854
0.8846 High Similarity NPC264602
0.8831 High Similarity NPC21220
0.8831 High Similarity NPC125767
0.8795 High Similarity NPC472272
0.8734 High Similarity NPC185465
0.869 High Similarity NPC263802
0.8684 High Similarity NPC156277
0.8684 High Similarity NPC58057
0.8684 High Similarity NPC151018
0.8684 High Similarity NPC320549
0.8625 High Similarity NPC320144
0.8608 High Similarity NPC23884
0.8608 High Similarity NPC221420
0.8608 High Similarity NPC180199
0.8608 High Similarity NPC477919
0.859 High Similarity NPC24014
0.859 High Similarity NPC27349
0.8571 High Similarity NPC232112
0.8571 High Similarity NPC310766
0.8571 High Similarity NPC80700
0.8554 High Similarity NPC50438
0.85 High Similarity NPC199965
0.85 High Similarity NPC476732
0.8481 Intermediate Similarity NPC5767
0.8481 Intermediate Similarity NPC475742
0.8462 Intermediate Similarity NPC254340
0.8462 Intermediate Similarity NPC133922
0.8442 Intermediate Similarity NPC89310
0.8421 Intermediate Similarity NPC6120
0.8421 Intermediate Similarity NPC327728
0.8421 Intermediate Similarity NPC213178
0.8421 Intermediate Similarity NPC131892
0.8421 Intermediate Similarity NPC324607
0.8421 Intermediate Similarity NPC321732
0.8415 Intermediate Similarity NPC469745
0.8415 Intermediate Similarity NPC12933
0.8395 Intermediate Similarity NPC472310
0.8391 Intermediate Similarity NPC476296
0.8375 Intermediate Similarity NPC475031
0.8354 Intermediate Similarity NPC174964
0.8354 Intermediate Similarity NPC97534
0.8354 Intermediate Similarity NPC159789
0.8354 Intermediate Similarity NPC195155
0.8354 Intermediate Similarity NPC273366
0.8353 Intermediate Similarity NPC474448
0.8313 Intermediate Similarity NPC268040
0.8313 Intermediate Similarity NPC477935
0.8293 Intermediate Similarity NPC472853
0.8276 Intermediate Similarity NPC61688
0.8276 Intermediate Similarity NPC24705
0.8276 Intermediate Similarity NPC56962
0.8256 Intermediate Similarity NPC202937
0.825 Intermediate Similarity NPC4209
0.8228 Intermediate Similarity NPC167702
0.8228 Intermediate Similarity NPC280026
0.8222 Intermediate Similarity NPC470031
0.8214 Intermediate Similarity NPC259173
0.8214 Intermediate Similarity NPC472744
0.8202 Intermediate Similarity NPC476189
0.8202 Intermediate Similarity NPC472496
0.8193 Intermediate Similarity NPC77311
0.8182 Intermediate Similarity NPC107919
0.8148 Intermediate Similarity NPC207010
0.8148 Intermediate Similarity NPC317913
0.814 Intermediate Similarity NPC92139
0.8125 Intermediate Similarity NPC317242
0.8125 Intermediate Similarity NPC212733
0.8111 Intermediate Similarity NPC470424
0.8111 Intermediate Similarity NPC470423
0.8101 Intermediate Similarity NPC153719
0.8101 Intermediate Similarity NPC81759
0.8095 Intermediate Similarity NPC61107
0.8095 Intermediate Similarity NPC289486
0.8095 Intermediate Similarity NPC30583
0.8095 Intermediate Similarity NPC121121
0.8095 Intermediate Similarity NPC477936
0.8049 Intermediate Similarity NPC34046
0.8049 Intermediate Similarity NPC224802
0.8049 Intermediate Similarity NPC80089
0.8049 Intermediate Similarity NPC324700
0.8049 Intermediate Similarity NPC171426
0.8046 Intermediate Similarity NPC472497
0.8025 Intermediate Similarity NPC163597
0.8 Intermediate Similarity NPC292458
0.8 Intermediate Similarity NPC217559
0.8 Intermediate Similarity NPC268578
0.8 Intermediate Similarity NPC161035
0.7979 Intermediate Similarity NPC178853
0.7976 Intermediate Similarity NPC58631
0.7955 Intermediate Similarity NPC477614
0.7955 Intermediate Similarity NPC226491
0.7952 Intermediate Similarity NPC245029
0.7952 Intermediate Similarity NPC80891
0.7952 Intermediate Similarity NPC201276
0.7952 Intermediate Similarity NPC31302
0.7935 Intermediate Similarity NPC476728
0.7935 Intermediate Similarity NPC116683
0.7931 Intermediate Similarity NPC302111
0.7931 Intermediate Similarity NPC472745
0.7927 Intermediate Similarity NPC143133
0.7927 Intermediate Similarity NPC302578
0.7927 Intermediate Similarity NPC105208
0.7927 Intermediate Similarity NPC185915
0.7927 Intermediate Similarity NPC128951
0.7927 Intermediate Similarity NPC477227
0.7927 Intermediate Similarity NPC192046
0.7927 Intermediate Similarity NPC298168
0.7922 Intermediate Similarity NPC472984
0.7922 Intermediate Similarity NPC63190
0.7912 Intermediate Similarity NPC206878
0.7901 Intermediate Similarity NPC472311
0.7901 Intermediate Similarity NPC68565
0.7901 Intermediate Similarity NPC35871
0.7895 Intermediate Similarity NPC190827
0.7895 Intermediate Similarity NPC475943
0.7895 Intermediate Similarity NPC243469
0.7889 Intermediate Similarity NPC52756
0.7875 Intermediate Similarity NPC470610
0.7857 Intermediate Similarity NPC164999
0.7857 Intermediate Similarity NPC477851
0.7849 Intermediate Similarity NPC471241
0.7849 Intermediate Similarity NPC170978
0.7841 Intermediate Similarity NPC239938
0.7841 Intermediate Similarity NPC472495
0.7841 Intermediate Similarity NPC241875
0.7841 Intermediate Similarity NPC469317
0.7841 Intermediate Similarity NPC174619
0.7841 Intermediate Similarity NPC469314
0.7831 Intermediate Similarity NPC329117
0.7831 Intermediate Similarity NPC18857
0.7831 Intermediate Similarity NPC67657
0.7826 Intermediate Similarity NPC17336
0.7821 Intermediate Similarity NPC473225
0.7821 Intermediate Similarity NPC474954
0.7812 Intermediate Similarity NPC191892
0.7805 Intermediate Similarity NPC470145
0.7805 Intermediate Similarity NPC471046
0.7805 Intermediate Similarity NPC108840
0.7791 Intermediate Similarity NPC472498
0.7791 Intermediate Similarity NPC86370
0.7778 Intermediate Similarity NPC475056
0.7778 Intermediate Similarity NPC100313
0.7778 Intermediate Similarity NPC168511
0.7778 Intermediate Similarity NPC180849
0.7778 Intermediate Similarity NPC304499
0.7778 Intermediate Similarity NPC46758
0.7778 Intermediate Similarity NPC159325
0.7778 Intermediate Similarity NPC48795
0.7778 Intermediate Similarity NPC477930
0.7778 Intermediate Similarity NPC77756
0.7766 Intermediate Similarity NPC476294
0.7765 Intermediate Similarity NPC254123
0.7763 Intermediate Similarity NPC159654
0.7763 Intermediate Similarity NPC167995
0.7763 Intermediate Similarity NPC281540
0.7763 Intermediate Similarity NPC118937
0.775 Intermediate Similarity NPC126642
0.775 Intermediate Similarity NPC473267
0.7742 Intermediate Similarity NPC49371
0.7738 Intermediate Similarity NPC287452
0.7738 Intermediate Similarity NPC52951
0.7732 Intermediate Similarity NPC100078
0.7722 Intermediate Similarity NPC470830
0.7722 Intermediate Similarity NPC476734
0.7722 Intermediate Similarity NPC469941
0.7722 Intermediate Similarity NPC319671
0.7722 Intermediate Similarity NPC299948
0.7722 Intermediate Similarity NPC252032
0.7722 Intermediate Similarity NPC241085
0.7717 Intermediate Similarity NPC477495
0.7717 Intermediate Similarity NPC280804
0.7711 Intermediate Similarity NPC477918
0.7711 Intermediate Similarity NPC474404
0.7711 Intermediate Similarity NPC171658
0.7708 Intermediate Similarity NPC477915
0.7708 Intermediate Similarity NPC213528
0.7708 Intermediate Similarity NPC470172
0.7708 Intermediate Similarity NPC244969
0.7701 Intermediate Similarity NPC25037
0.7701 Intermediate Similarity NPC146683
0.7701 Intermediate Similarity NPC474996
0.7701 Intermediate Similarity NPC473336
0.7701 Intermediate Similarity NPC471044
0.7701 Intermediate Similarity NPC105895
0.7701 Intermediate Similarity NPC474482
0.7701 Intermediate Similarity NPC34984
0.7701 Intermediate Similarity NPC319909
0.7701 Intermediate Similarity NPC475745
0.7684 Intermediate Similarity NPC20028
0.7683 Intermediate Similarity NPC196136
0.7683 Intermediate Similarity NPC158208
0.7683 Intermediate Similarity NPC243027

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC317066 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8684 High Similarity NPD4808 Clinical (unspecified phase)
0.8684 High Similarity NPD4809 Clinical (unspecified phase)
0.8553 High Similarity NPD4245 Approved
0.8553 High Similarity NPD4244 Approved
0.8421 Intermediate Similarity NPD3700 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD3699 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD3698 Phase 2
0.8354 Intermediate Similarity NPD3703 Phase 2
0.8289 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.8289 Intermediate Similarity NPD5360 Phase 3
0.825 Intermediate Similarity NPD6117 Approved
0.8228 Intermediate Similarity NPD6113 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.8148 Intermediate Similarity NPD6116 Phase 1
0.8077 Intermediate Similarity NPD4789 Approved
0.8049 Intermediate Similarity NPD6697 Approved
0.8049 Intermediate Similarity NPD6115 Approved
0.8049 Intermediate Similarity NPD6118 Approved
0.8049 Intermediate Similarity NPD6114 Approved
0.7895 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.775 Intermediate Similarity NPD4758 Discontinued
0.7683 Intermediate Similarity NPD3702 Approved
0.7625 Intermediate Similarity NPD4787 Phase 1
0.7619 Intermediate Similarity NPD3671 Phase 1
0.7619 Intermediate Similarity NPD5364 Discontinued
0.7586 Intermediate Similarity NPD4788 Approved
0.7551 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7531 Intermediate Similarity NPD5777 Approved
0.7531 Intermediate Similarity NPD6081 Approved
0.7474 Intermediate Similarity NPD4755 Approved
0.7342 Intermediate Similarity NPD4224 Phase 2
0.732 Intermediate Similarity NPD5285 Approved
0.732 Intermediate Similarity NPD5286 Approved
0.732 Intermediate Similarity NPD4700 Approved
0.732 Intermediate Similarity NPD4696 Approved
0.7283 Intermediate Similarity NPD5328 Approved
0.7222 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD4633 Approved
0.7172 Intermediate Similarity NPD5226 Approved
0.7172 Intermediate Similarity NPD5224 Approved
0.7172 Intermediate Similarity NPD5211 Phase 2
0.7172 Intermediate Similarity NPD5225 Approved
0.7129 Intermediate Similarity NPD5739 Approved
0.7129 Intermediate Similarity NPD6402 Approved
0.7129 Intermediate Similarity NPD6675 Approved
0.7129 Intermediate Similarity NPD7128 Approved
0.7128 Intermediate Similarity NPD6079 Approved
0.7111 Intermediate Similarity NPD4786 Approved
0.71 Intermediate Similarity NPD5174 Approved
0.71 Intermediate Similarity NPD5175 Approved
0.7097 Intermediate Similarity NPD4753 Phase 2
0.7087 Intermediate Similarity NPD6372 Approved
0.7087 Intermediate Similarity NPD6373 Approved
0.7071 Intermediate Similarity NPD5223 Approved
0.7053 Intermediate Similarity NPD4202 Approved
0.703 Intermediate Similarity NPD5141 Approved
0.7019 Intermediate Similarity NPD4634 Approved
0.701 Intermediate Similarity NPD4697 Phase 3
0.699 Remote Similarity NPD6881 Approved
0.699 Remote Similarity NPD7320 Approved
0.699 Remote Similarity NPD6899 Approved
0.6961 Remote Similarity NPD4767 Approved
0.6961 Remote Similarity NPD4768 Approved
0.6957 Remote Similarity NPD3618 Phase 1
0.6952 Remote Similarity NPD6650 Approved
0.6952 Remote Similarity NPD6649 Approved
0.6947 Remote Similarity NPD8034 Phase 2
0.6947 Remote Similarity NPD8035 Phase 2
0.6931 Remote Similarity NPD4754 Approved
0.6923 Remote Similarity NPD3133 Approved
0.6923 Remote Similarity NPD3666 Approved
0.6923 Remote Similarity NPD3665 Phase 1
0.6907 Remote Similarity NPD4629 Approved
0.6907 Remote Similarity NPD5210 Approved
0.6893 Remote Similarity NPD5701 Approved
0.6893 Remote Similarity NPD5697 Approved
0.6889 Remote Similarity NPD3667 Approved
0.6887 Remote Similarity NPD8297 Approved
0.6857 Remote Similarity NPD6883 Approved
0.6857 Remote Similarity NPD7102 Approved
0.6857 Remote Similarity NPD7290 Approved
0.6837 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6837 Remote Similarity NPD5221 Approved
0.6837 Remote Similarity NPD5222 Approved
0.6827 Remote Similarity NPD4729 Approved
0.6827 Remote Similarity NPD5128 Approved
0.6827 Remote Similarity NPD4730 Approved
0.6792 Remote Similarity NPD6617 Approved
0.6792 Remote Similarity NPD6869 Approved
0.6792 Remote Similarity NPD8130 Phase 1
0.6792 Remote Similarity NPD6847 Approved
0.6768 Remote Similarity NPD5173 Approved
0.6768 Remote Similarity NPD6084 Phase 2
0.6768 Remote Similarity NPD6083 Phase 2
0.6762 Remote Similarity NPD6014 Approved
0.6762 Remote Similarity NPD6013 Approved
0.6762 Remote Similarity NPD6012 Approved
0.6729 Remote Similarity NPD6882 Approved
0.6703 Remote Similarity NPD4223 Phase 3
0.6703 Remote Similarity NPD4221 Approved
0.6701 Remote Similarity NPD6399 Phase 3
0.6698 Remote Similarity NPD5249 Phase 3
0.6698 Remote Similarity NPD5247 Approved
0.6698 Remote Similarity NPD5250 Approved
0.6698 Remote Similarity NPD5251 Approved
0.6698 Remote Similarity NPD5248 Approved
0.6667 Remote Similarity NPD5329 Approved
0.6667 Remote Similarity NPD6011 Approved
0.6667 Remote Similarity NPD7525 Registered
0.6667 Remote Similarity NPD6928 Phase 2
0.6667 Remote Similarity NPD4632 Approved
0.6636 Remote Similarity NPD5215 Approved
0.6636 Remote Similarity NPD5216 Approved
0.6636 Remote Similarity NPD5217 Approved
0.6636 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6596 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6593 Remote Similarity NPD4692 Approved
0.6593 Remote Similarity NPD4139 Approved
0.6582 Remote Similarity NPD3198 Approved
0.6569 Remote Similarity NPD1700 Approved
0.6559 Remote Similarity NPD4197 Approved
0.6542 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6542 Remote Similarity NPD5135 Approved
0.6542 Remote Similarity NPD5169 Approved
0.6535 Remote Similarity NPD5696 Approved
0.6531 Remote Similarity NPD8171 Discontinued
0.6509 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6481 Remote Similarity NPD5127 Approved
0.6476 Remote Similarity NPD6920 Discontinued
0.6471 Remote Similarity NPD8418 Phase 2
0.646 Remote Similarity NPD6059 Approved
0.646 Remote Similarity NPD6054 Approved
0.646 Remote Similarity NPD6319 Approved
0.6429 Remote Similarity NPD7515 Phase 2
0.6421 Remote Similarity NPD4689 Approved
0.6421 Remote Similarity NPD4688 Approved
0.6421 Remote Similarity NPD4693 Phase 3
0.6421 Remote Similarity NPD4690 Approved
0.6421 Remote Similarity NPD4138 Approved
0.6421 Remote Similarity NPD5205 Approved
0.6415 Remote Similarity NPD6412 Phase 2
0.64 Remote Similarity NPD5695 Phase 3
0.6396 Remote Similarity NPD6274 Approved
0.6383 Remote Similarity NPD3668 Phase 3
0.6372 Remote Similarity NPD7100 Approved
0.6372 Remote Similarity NPD7101 Approved
0.6364 Remote Similarity NPD8133 Approved
0.6348 Remote Similarity NPD6370 Approved
0.6339 Remote Similarity NPD6009 Approved
0.6339 Remote Similarity NPD7115 Discovery
0.6325 Remote Similarity NPD7507 Approved
0.6321 Remote Similarity NPD6008 Approved
0.6306 Remote Similarity NPD5167 Approved
0.6304 Remote Similarity NPD4748 Discontinued
0.6289 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6283 Remote Similarity NPD6335 Approved
0.6264 Remote Similarity NPD3617 Approved
0.6263 Remote Similarity NPD5281 Approved
0.6263 Remote Similarity NPD5284 Approved
0.6261 Remote Similarity NPD6016 Approved
0.6261 Remote Similarity NPD6015 Approved
0.6261 Remote Similarity NPD6908 Approved
0.6261 Remote Similarity NPD6909 Approved
0.625 Remote Similarity NPD5280 Approved
0.625 Remote Similarity NPD6409 Approved
0.625 Remote Similarity NPD5279 Phase 3
0.625 Remote Similarity NPD5330 Approved
0.625 Remote Similarity NPD6684 Approved
0.625 Remote Similarity NPD5690 Phase 2
0.625 Remote Similarity NPD7334 Approved
0.625 Remote Similarity NPD4694 Approved
0.625 Remote Similarity NPD7146 Approved
0.625 Remote Similarity NPD7521 Approved
0.6239 Remote Similarity NPD7492 Approved
0.6238 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6222 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6218 Remote Similarity NPD7736 Approved
0.6214 Remote Similarity NPD7638 Approved
0.6207 Remote Similarity NPD5988 Approved
0.6204 Remote Similarity NPD5168 Approved
0.6195 Remote Similarity NPD6317 Approved
0.6186 Remote Similarity NPD6616 Approved
0.6167 Remote Similarity NPD7319 Approved
0.6154 Remote Similarity NPD7640 Approved
0.6154 Remote Similarity NPD7604 Phase 2
0.6154 Remote Similarity NPD7639 Approved
0.614 Remote Similarity NPD6313 Approved
0.614 Remote Similarity NPD6314 Approved
0.6139 Remote Similarity NPD7748 Approved
0.6134 Remote Similarity NPD7078 Approved
0.6134 Remote Similarity NPD8293 Discontinued
0.6129 Remote Similarity NPD5368 Approved
0.6122 Remote Similarity NPD6903 Approved
0.6121 Remote Similarity NPD5983 Phase 2
0.6121 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6117 Remote Similarity NPD7902 Approved
0.6111 Remote Similarity NPD6942 Approved
0.6111 Remote Similarity NPD7339 Approved
0.6106 Remote Similarity NPD6940 Discontinued
0.6087 Remote Similarity NPD4802 Phase 2

Structure

External Identifiers

PubChem CID   160499
ChEMBL   CHEMBL1908042
ZINC  

Physicochemical Properties

Molecular Weight:  366.24
ALogP:  -1.6387
MLogP:  3.22
XLogP:  1.662
# Rotatable Bonds:  8
Polar Surface Area:  97.99
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  26

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs